{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)methylamine

• ChemBase编号: 543603
• 分子式: C25H30F2N4
• 平均质量: 424.5293064
• 单一同位素质量: 424.24385342
• SMILES: c1(c(n[nH]c1)c1cc(F)ccc1)CN(CC1CCN(CCc2cc(F)ccc2)CC1)C
• Canonical SMILES: Fc1cccc(c1)CCN1CCC(CC1)CN(Cc1c[nH]nc1c1cccc(c1)F)C
• InChI: InChI=1S/C25H30F2N4/c1-30(18-22-16-28-29-25(22)21-5-3-7-24(27)15-21)17-20-9-12-31(13-10-20)11-8-19-4-2-6-23(26)14-19/h2-7,14-16,20H,8-13,17-18H2,1H3,(H,28,29)
• InChIKey: ACXQNUGYAVDMJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)methylamine
• IUPAC传统名: {[3-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)methylamine
• 别名: ({1-[2-(3-fluorophenyl)ethyl]-4-piperidinyl}methyl){[3-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}methylamine

理论计算性质

JChem

• Acid pKa: 14.417045
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4781119
• LogD (pH = 7.4): 1.3543985
• Log P: 5.0378475
• 摩尔折射率: 123.1218 cm^3
• 极化性: 47.641308 Å^3
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.81
• LOG S: -4.46
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 8